N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide

C28H45N2O4P — CID 122193992

IUPACN-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide
SMILESCCOP(=O)(OCC)C(Nc1ccc(CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIInChI=1S/C28H45N2O4P/c1-6-33-35(32,34-7-2)26(27(3,4)5)29-24-11-8-20(9-12-24)10-13-25(31)30-28-17-21-14-22(18-28)16-23(15-21)19-28/h8-9,11-12,21-23,26,29H,6-7,10,13-19H2,1-5H3,(H,30,31)
InChIKeyVJCPBIMLOKZOOV-UHFFFAOYSA-N
MW504.65 g/mol
LogP6.75
Rot. Bonds11

About N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide

N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide (PubChem CID 122193992) has the molecular formula C28H45N2O4P and a molecular weight of 504.65 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide
PubChem CID122193992
Molecular FormulaC28H45N2O4P
Molecular Weight504.65 g/mol
Exact Mass504.31
IUPAC NameN-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide
SMILESCCOP(=O)(OCC)C(Nc1ccc(CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIInChI=1S/C28H45N2O4P/c1-6-33-35(32,34-7-2)26(27(3,4)5)29-24-11-8-20(9-12-24)10-13-25(31)30-28-17-21-14-22(18-28)16-23(15-21)19-28/h8-9,11-12,21-23,26,29H,6-7,10,13-19H2,1-5H3,(H,30,31)
InChIKeyVJCPBIMLOKZOOV-UHFFFAOYSA-N
XLogP6.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide?
The IUPAC name of N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide (CID 122193992) is N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide?
The canonical SMILES for N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide is CCOP(=O)(OCC)C(Nc1ccc(CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C.
What is the InChIKey of N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide?
The InChIKey is VJCPBIMLOKZOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N2O4P/c1-6-33-35(32,34-7-2)26(27(3,4)5)29-24-11-8-20(9-12-24)10-13-25(31)30-28-17-21-14-22(18-28)16-23(15-21)19-28/h8-9,11-12,21-23,26,29H,6-7,10,13-19H2,1-5H3,(H,30,31).
What are the key properties of N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide?
N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide has a molecular weight of 504.65 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide is sourced from PubChem (CID 122193992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).